[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate

C31H26ClF6N3O7S — CID 152913251

IUPAC[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate
SMILESC[C@@H](N1CN([C@@H]2c3ccccc3SCc3cccc(Cl)c32)n2ccc(=O)c(OCOC(=O)OCCCC(=O)C(F)(F)F)c2C1=O)C(F)(F)F
InChIInChI=1S/C31H26ClF6N3O7S/c1-17(30(33,34)35)39-15-41(25-19-7-2-3-9-22(19)49-14-18-6-4-8-20(32)24(18)25)40-12-11-21(42)27(26(40)28(39)44)47-16-48-29(45)46-13-5-10-23(43)31(36,37)38/h2-4,6-9,11-12,17,25H,5,10,13-16H2,1H3/t17-,25-/m1/s1
InChIKeyUHPRCFWMTIHIJR-CRICUBBOSA-N
MW734.07 g/mol
LogP6.60
Rot. Bonds9

About [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate

[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate (PubChem CID 152913251) has the molecular formula C31H26ClF6N3O7S and a molecular weight of 734.07 g/mol. Its IUPAC name is [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate.

Molecular Properties

Compound Name[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate
PubChem CID152913251
Molecular FormulaC31H26ClF6N3O7S
Molecular Weight734.07 g/mol
Exact Mass733.11
IUPAC Name[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate
SMILESC[C@@H](N1CN([C@@H]2c3ccccc3SCc3cccc(Cl)c32)n2ccc(=O)c(OCOC(=O)OCCCC(=O)C(F)(F)F)c2C1=O)C(F)(F)F
InChIInChI=1S/C31H26ClF6N3O7S/c1-17(30(33,34)35)39-15-41(25-19-7-2-3-9-22(19)49-14-18-6-4-8-20(32)24(18)25)40-12-11-21(42)27(26(40)28(39)44)47-16-48-29(45)46-13-5-10-23(43)31(36,37)38/h2-4,6-9,11-12,17,25H,5,10,13-16H2,1H3/t17-,25-/m1/s1
InChIKeyUHPRCFWMTIHIJR-CRICUBBOSA-N
XLogP6.60
TPSA107.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.07
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate?
The IUPAC name of [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate (CID 152913251) is [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate.
What is the SMILES notation for [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate?
The canonical SMILES for [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate is C[C@@H](N1CN([C@@H]2c3ccccc3SCc3cccc(Cl)c32)n2ccc(=O)c(OCOC(=O)OCCCC(=O)C(F)(F)F)c2C1=O)C(F)(F)F.
What is the InChIKey of [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate?
The InChIKey is UHPRCFWMTIHIJR-CRICUBBOSA-N. The full InChI is InChI=1S/C31H26ClF6N3O7S/c1-17(30(33,34)35)39-15-41(25-19-7-2-3-9-22(19)49-14-18-6-4-8-20(32)24(18)25)40-12-11-21(42)27(26(40)28(39)44)47-16-48-29(45)46-13-5-10-23(43)31(36,37)38/h2-4,6-9,11-12,17,25H,5,10,13-16H2,1H3/t17-,25-/m1/s1.
What are the key properties of [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate?
[1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate has a molecular weight of 734.07 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(11R)-10-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl (5,5,5-trifluoro-4-oxopentyl) carbonate is sourced from PubChem (CID 152913251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).